2-[7-(12-isocyano-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl)pyren-2-yl]-4,6-diphenylpyrimidine

C49H27N3O — CID 123592740

About 2-[7-(12-isocyano-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl)pyren-2-yl]-4,6-diphenylpyrimidine

2-[7-(12-isocyano-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl)pyren-2-yl]-4,6-diphenylpyrimidine (PubChem CID 123592740) has the molecular formula C49H27N3O and a molecular weight of 673.78 g/mol. Its IUPAC name is 2-[7-(12-isocyano-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl)pyren-2-yl]-4,6-diphenylpyrimidine.

Molecular Properties

• Compound Name: 2-[7-(12-isocyano-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl)pyren-2-yl]-4,6-diphenylpyrimidine
• PubChem CID: 123592740
• Molecular Formula: C49H27N3O
• Molecular Weight: 673.78 g/mol
• Exact Mass: 673.22
• IUPAC Name: 2-[7-(12-isocyano-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl)pyren-2-yl]-4,6-diphenylpyrimidine
• SMILES: [C-]#[N+]c1ccc2c3c(cccc13)-c1cc(-c3cc4ccc5cc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc6ccc(c3)c4c56)ccc1O2
• InChI: InChI=1S/C49H27N3O/c1-50-41-20-22-45-48-38(13-8-14-39(41)48)40-27-31(19-21-44(40)53-45)36-23-32-15-17-34-25-37(26-35-18-16-33(24-36)46(32)47(34)35)49-51-42(29-9-4-2-5-10-29)28-43(52-49)30-11-6-3-7-12-30/h2-28H
• InChIKey: FLEDSZXWSNJPLM-UHFFFAOYSA-N
• XLogP: 13.52
• TPSA: 39.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.78
LogP ≤ 5	13.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-(12-isocyano-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl)pyren-2-yl]-4,6-diphenylpyrimidine?

The IUPAC name of 2-[7-(12-isocyano-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl)pyren-2-yl]-4,6-diphenylpyrimidine (CID 123592740) is 2-[7-(12-isocyano-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl)pyren-2-yl]-4,6-diphenylpyrimidine.

What is the SMILES notation for 2-[7-(12-isocyano-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl)pyren-2-yl]-4,6-diphenylpyrimidine?

The canonical SMILES for 2-[7-(12-isocyano-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl)pyren-2-yl]-4,6-diphenylpyrimidine is [C-]#[N+]c1ccc2c3c(cccc13)-c1cc(-c3cc4ccc5cc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc6ccc(c3)c4c56)ccc1O2.

What is the InChIKey of 2-[7-(12-isocyano-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl)pyren-2-yl]-4,6-diphenylpyrimidine?

The InChIKey is FLEDSZXWSNJPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H27N3O/c1-50-41-20-22-45-48-38(13-8-14-39(41)48)40-27-31(19-21-44(40)53-45)36-23-32-15-17-34-25-37(26-35-18-16-33(24-36)46(32)47(34)35)49-51-42(29-9-4-2-5-10-29)28-43(52-49)30-11-6-3-7-12-30/h2-28H.

What are the key properties of 2-[7-(12-isocyano-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl)pyren-2-yl]-4,6-diphenylpyrimidine?

2-[7-(12-isocyano-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl)pyren-2-yl]-4,6-diphenylpyrimidine has a molecular weight of 673.78 g/mol, XLogP of 13.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(12-isocyano-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl)pyren-2-yl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 123592740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).